N,N-dimethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide

• ChemBase编号: 330943
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c12c(ccn1C)c(c1nc(C(=O)N(C)C)cnc1)ccn2
• Canonical SMILES: CN(C(=O)c1cncc(n1)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C15H15N5O/c1-19(2)15(21)13-9-16-8-12(18-13)10-4-6-17-14-11(10)5-7-20(14)3/h4-9H,1-3H3
• InChIKey: UPMSLYNKTKMVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7255849
• LogD (pH = 7.4): 0.72702867
• Log P: 0.7270471
• 摩尔折射率: 78.7871 cm^3
• 极化性: 31.430164 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2